CID 482553

N1,n6-bis(28-methoxycarbonylolean-12-en-3yl)adipic acid diamide

Structural Information

Molecular Formula
C68H108N2O6
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)NC(=O)CCCCC(=O)N[C@H]6CC[C@]7(C(C6(C)C)CC[C@@]8(C7CC=C9[C@]8(CC[C@@]1(C9CC(CC1)(C)C)C(=O)OC)C)C)C
InChI
InChI=1S/C68H108N2O6/c1-57(2)33-37-67(55(73)75-15)39-35-63(11)43(45(67)41-57)21-23-49-61(9)29-27-51(59(5,6)47(61)25-31-65(49,63)13)69-53(71)19-17-18-20-54(72)70-52-28-30-62(10)48(60(52,7)8)26-32-66(14)50(62)24-22-44-46-42-58(3,4)34-38-68(46,56(74)76-16)40-36-64(44,66)12/h21-22,45-52H,17-20,23-42H2,1-16H3,(H,69,71)(H,70,72)/t45?,46?,47?,48?,49?,50?,51-,52-,61-,62-,63+,64+,65+,66+,67-,68-/m0/s1
InChIKey
RNCFTGVPOHPVCB-ZDQFUKBYSA-N
Compound name
methyl (4aS,6aS,6bR,10S,12aR)-10-[[6-[[(3S,6aR,6bS,8aS,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]amino]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1048.8207 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.8280 396.9
[M+Na]+ 1071.8099 399.6
[M-H]- 1047.8134 395.9
[M+NH4]+ 1066.8545 396.6
[M+K]+ 1087.7839 379.4
[M+H-H2O]+ 1031.8180 381.2
[M+HCOO]- 1093.8189 395.3
[M+CH3COO]- 1107.8346 395.2
[M+Na-2H]- 1069.7954 410.0
[M]+ 1048.8202 409.4
[M]- 1048.8212 409.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.